Artem R. Oganov

Skolkovo Institute of Science and Technology, 30 bldg. 1 Bolshoy blvd., 121205 Moscow, Russia, e-mail: a.oganov@skoltech.ru

The breakthrough of crystal structure prediction has resulted in breakthroughs in related problems of compound prediction and prediction of stable molecules/clusters. The vast body of new phenomena required an explanation, and this has stimulated the development of new concepts. I will discuss several chemically significant cases:
1.Discovery of anomalous compounds under pressure, such as Na3Cl, NaCl7 and highest-temperature superconductors known to date – H3S, YH6, CaH6, ThH10, LaH10.
2.Discovery of counterintuitive phenomena at high pressure – formation of transparent insulating phase of sodium and chemical reactivity of helium.
3.Rationalization of these and other phenomena based on newly developed scales of electronegativity and chemical hardness, as well as a new simple model of reactivity of the chemical elements.
4.Prediction of stable molecules – the formalism and its applications. In particular, I shall discuss the results on molecules and crystalline allotropes of sulfur, phosphorus and boron. Chemical diversity of hydrocarbons will be explained, as well as unusual molecules in the C-H-N-O system.